(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione

C17H25N5O4SSi — CID 101216859

IUPAC(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione
SMILESCC(C)(C)[Si](C)(C)O[13CH2][13C@H]1O[13C@@H](n2cnc3c(N)ncnc32)[13C@@H]2OC(=S)O[13C@@H]21
InChIInChI=1S/C17H25N5O4SSi/c1-17(2,3)28(4,5)23-6-9-11-12(26-16(27)25-11)15(24-9)22-8-21-10-13(18)19-7-20-14(10)22/h7-9,11-12,15H,6H2,1-5H3,(H2,18,19,20)/t9-,11-,12-,15-/m1/s1/i6+1,9+1,11+1,12+1,15+1
InChIKeyBPEOZWDRWRDXPZ-KMPQECEPSA-N
MW428.53 g/mol
LogP2.40
Rot. Bonds4

About (3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione

(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione (PubChem CID 101216859) has the molecular formula C17H25N5O4SSi and a molecular weight of 428.53 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione.

Molecular Properties

Compound Name(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione
PubChem CID101216859
Molecular FormulaC17H25N5O4SSi
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione
SMILESCC(C)(C)[Si](C)(C)O[13CH2][13C@H]1O[13C@@H](n2cnc3c(N)ncnc32)[13C@@H]2OC(=S)O[13C@@H]21
InChIInChI=1S/C17H25N5O4SSi/c1-17(2,3)28(4,5)23-6-9-11-12(26-16(27)25-11)15(24-9)22-8-21-10-13(18)19-7-20-14(10)22/h7-9,11-12,15H,6H2,1-5H3,(H2,18,19,20)/t9-,11-,12-,15-/m1/s1/i6+1,9+1,11+1,12+1,15+1
InChIKeyBPEOZWDRWRDXPZ-KMPQECEPSA-N
XLogP2.40
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione with MolForge

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Related Compounds

9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119
(2R,3S,4S,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(dimethylamino)oxolan-3-ol
CID 146020120
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxyoxolan-3-ol
CID 11069295
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14192244
O-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylsulfanylcarbothioyloxyoxolan-3-yl] methylsulfanylmethanethioate
CID 11284410
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]purin-6-amine
CID 175677046
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 10320127
[(3S,4R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)oxolan-3-yl] 4-oxopentanoate
CID 140517474
9-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydrofuran-2-yl]purin-6-amine
CID 11533052
9-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(chloromethyl)oxolan-2-yl]purin-6-amine
CID 177352538
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] butanoate
CID 146018021

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione?
The IUPAC name of (3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione (CID 101216859) is (3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione.
What is the SMILES notation for (3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione?
The canonical SMILES for (3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione is CC(C)(C)[Si](C)(C)O[13CH2][13C@H]1O[13C@@H](n2cnc3c(N)ncnc32)[13C@@H]2OC(=S)O[13C@@H]21.
What is the InChIKey of (3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione?
The InChIKey is BPEOZWDRWRDXPZ-KMPQECEPSA-N. The full InChI is InChI=1S/C17H25N5O4SSi/c1-17(2,3)28(4,5)23-6-9-11-12(26-16(27)25-11)15(24-9)22-8-21-10-13(18)19-7-20-14(10)22/h7-9,11-12,15H,6H2,1-5H3,(H2,18,19,20)/t9-,11-,12-,15-/m1/s1/i6+1,9+1,11+1,12+1,15+1.
What are the key properties of (3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione?
(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione has a molecular weight of 428.53 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-[[tert-butyl(dimethyl)silyl]oxy(113C)methyl]-3a,4,6,6a-tetrahydro(2,3,4,5-13C4)furano[3,4-d](4,5-13C2)[1,3]dioxole-2-thione is sourced from PubChem (CID 101216859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).